Ab initio studies on the radiationless decay mechanisms of the lowest excited singlet states of 9H-adenine

Journal of the American Chemical Society

Volumn 127, Issue 17, 2005, Pages 6257-6265

  Perun, Serhiy ^a   Sobolewski, Andrzej L ^a   Domcke, Wolfgang ^b  

^a INSTITUTE OF PHYSICS   (Poland)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

FLUORESCENCE; HYDROGEN; PERTURBATION TECHNIQUES; PHOTOCHEMICAL REACTIONS; POTENTIAL ENERGY; SPECTRUM ANALYSIS; SURFACES;

ADENINE; AROMATIC RINGS; DEACTIVATION; DECAY MECHANISM;

ISOMERS;

9H ADENINE; ADENINE DERIVATIVE; HYDROGEN; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; FLUORESCENCE; ISOMER; PHOTOCHEMISTRY; PHOTOREACTIVITY; STRUCTURE ANALYSIS; THEORY;

ADENINE; ISOMERISM; MODELS, MOLECULAR; PHOTOCHEMISTRY; THERMODYNAMICS;

EID: 18244362335     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja044321c     Document Type: Article

References (55)

1. Cadet, J.; Vigny, P. In Bioorganic Photochemistry; Morrison, H., Ed.; Wiley: New York, 1990; Vol. 1, p 1.
2. Daniels, M. In Photochemistry and Photobiology of Nucleic Acids; Wang, S. Y., Ed.; Academic Press: New York, 1976; Vol. 1, p 23.
3. Crespo-Hernandez, C. E.; Cohen, B.; Hare, P. M.; Kohler, B. Chem. Rev. 2004, 104, 1977.
4. Kim, N. J.; Jeong, G.; Kim, Y. S.; Sung, J.; Kim, S. K.; Park, Y. D. J. Chem. Phys. 2000, 113, 10051.
5. Plützer, C.; Nir, E.; de Vries, M. S.; Kleinermanns, K. Phys. Chem. Chem. Phys. 2001, 3, 5466.
6. Kang, H.; Jung, B.; Kim, S. K. J. Chem. Phys. 2003, 118, 6717.
7. Kang, H.; Lee, K. T.; Jung, B.; Ko, Y. J.; Kim, S. K. J. Am. Chem. Soc. 2002, 124, 12958.
8. Cohen, B.; Hare, P. M.; Kohler, B. J. Am. Chem. Soc. 2003, 125, 13594.
9. Gustavsson, T.; Sharonov, A.; Onidas, D.; Markovitsi, D. Chem. Phys. Lett. 2002, 356, 49.
10. Holmén, A.; Broo, A.; Albinsson, B.; Nordén, B. J. Am. Chem. Soc. 1997, 119, 12240.
11. Hart, L. P.; Daniels, M. Biochem. Biophys. Res. Commun. 1989, 162, 781.
12. Polewski, K.; Zinger, D.; Trunk, J.: Monteleone, D. C.; Sutherland, J. C. J. Photochem. Photobiol., B: Biol. 1994, 24, 169.
13. Ullrich, S.; Schultz, T.; Zgierski, M. Z.; Stolow, A. J. Am. Chem. Soc. 2004, 126, 2262.
14. Ullrich, S.; Schultz, T.; Zgierski, M. Z.; Stolow, A. Phys. Chem. Chem. Phys. 2004, 6, 2756.
15. Ismail, N.; Blancafort, L.; Olivucci, M.; Kohler, B.; Robb, M. A. J. Am. Chem. Soc. 2002, 124, 6818.
16. Merchan, M.; Serrano-Andres, L. J. Am. Chem. Soc. 2003, 125, 8108.
17. Matsika, S. J. Phys. Chem. A 2004, 108, 7584.
18. Langer, H.; Doltsinis, N. L. Phys. Chem. Chem. Phys. 2003, 5, 4516.
19. Langer, H.; Doltsinis, N. L. Phys. Chem. Chem. Phys. 2004, 6, 2742.
20. Sobolewski, A. L.; Domcke, W.; Dedonder-Lardeux, C.; Jouvet, C. Phys. Chem. Chem. Phys. 2002, 4, 1093.
21. Sobolewski, A. L.; Domcke, W. Eur. J. Phys. D 2002, 20, 369.
22. Langer, H.; Doltsinis, N. L.; Marx, D. ChemPhysChem, in press.
23. Hünig, I.; Plützer, C.; Seefeld, K. A.; Löwenich, D.; Nispel, M.; Kleinermanns, K. ChemPhysChem 2004, 5, 1427.
24. Zierhut, M.; Roth, W.; Fischer, I. Phys, Chem. Chem. Phys. 2004, 6, 5178.
25. Fülscher, M. P.; Serrano-Andres, L.; Roos, B. O. J. Am. Chem. Soc. 1997, 119, 6168.
26. Broo, A.; Holmen, A. J. Phys. Chem. A 1997, 101, 3589.
27. Broo, A. J. Phys. Chem. A 1998, 102, 526.
28. Mennucci, B.; Toniolo, A.; Tomasi, J. J. Phys. Chem. A 2001, 105, 4749.
29. Salter, L. M.; Chaban, G. M. J. Phys. Chem. A 2002. 106, 4521.
30. Lim, E. C. J. Phys. Chem. 1986, 90, 6770.
31. Xantheas, S. S.; Atchity, G. J.; Elbert, S. T.; Ruedenberg, K. J. Chem. Phys. 1991, 94, 8054.
32. Bernardi, F.; Olivucci, M.; Robb, M. A. Chem. Soc. Rev. 1996, 321.
33. Klessinger, M.; Michl, J. Excited States and Photochemistry of Organic Molecules; VCH: New York, 1999.
34. Conical Intersections: Electronic Structure, Dynamics and Spectroscopy; Domcke, W., Yarkony, D. R., Köppel, H., Eds.; World Scientific: Singapore, 2004.
35. Roos, B. O. Adv. Chem. Phys. 1987, 69, 399.
36. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, M.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
37. Frisch, M. J.; et al. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
38. Sobolewski, A. L.; Woywod, C.; Domcke, W. J. Chem. Phys. 1993, 98, 5627.
39. Sobolewski, A. L.; Domcke, W. Phys. Chem. Chem. Phvs. 2004, 6, 2763.
40. Andersson, K.; et al. MOLCAS, Version 4, User's Guide; University of Lund, Sweden. 1997.
41. Roos, B. O.; Andersson, K. Chem. Phys. Lett. 1995, 245, 215.
42. McMullan, R. K.; Benci, P.; Craven, B. M. Acta Crystallogr., Sect. B 1980, 36, 1424.
43. Broo, A.; Holmen, A. Chem. Phys. 1996, 211, 147.
44. Jean, J. M.; Hall, K. B. J. Phys. Chem. A 2000, 104, 1937.
45. Sponer, J.; Florian, J.; Hobza, P.; Leszczynski, J. J. Biomol. Struct. 1996, 13, 827.
46. Chandra, A. K.; Nguyen, M. T.; Uchimaru, T.; Zeegers-Hyskens, T. J. Phys. Chem. A 1999, 103, 8853.
47. Eisenstein, M. Acta Crystallogr. 1988, B44, 412.
48. De Voe, H.; Tinoco, I., Jr. J. Mol. Biol. 1962, 4, 500.
49. Clark, L. B.; Peschel, G. G.; Tinoco, I., Jr. J. Phys. Chem. 1965, 69, 3615.
50. Sprecher, C. A.; Johnson, W. C., Jr. Biopolymers 1977, 16, 2243.
51. Shukla, M. K.; Mishra, P. C. Chem. Phys. 1999, 240, 319.
52. Kato, S. J. Chem. Phys. 1988, 88, 3045.
53. Palmer, I. I.; Ragazos, I. N.; Bernardi, F.; Olivucci, M.; Robb, M. A. J. Am. Chem. Soc. 1992, 114, 673.
54. Nir, E.; Kleinermanns, K.; Grace, L. I.; de Vries, M. S. J. Phys. Chem. A 2001, 105, 5106.
55. Nir, E.; Grace, L. I.; Brauer, B.; de Vries, M. S. J. Am. Chem. Soc. 1999, 121, 4896.